2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid

C10H10F3NO6S2 — CID 91042691

IUPAC2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)N(c1cc(C(F)(F)F)ccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H10F3NO6S2/c1-21(17,18)14(22(2,19)20)8-5-6(10(11,12)13)3-4-7(8)9(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyPWHRJYMSTPZKRV-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.13
Rot. Bonds4

About 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid

2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid (PubChem CID 91042691) has the molecular formula C10H10F3NO6S2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
PubChem CID91042691
Molecular FormulaC10H10F3NO6S2
Molecular Weight361.32 g/mol
Exact Mass360.99
IUPAC Name2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)N(c1cc(C(F)(F)F)ccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H10F3NO6S2/c1-21(17,18)14(22(2,19)20)8-5-6(10(11,12)13)3-4-7(8)9(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyPWHRJYMSTPZKRV-UHFFFAOYSA-N
XLogP1.13
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
CID 166431440
2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
CID 19430577
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid (CID 91042691) is 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid is CS(=O)(=O)N(c1cc(C(F)(F)F)ccc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is PWHRJYMSTPZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO6S2/c1-21(17,18)14(22(2,19)20)8-5-6(10(11,12)13)3-4-7(8)9(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid?
2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 361.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91042691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).